<spin_simulation>
	<version>2</version>
	<name>N1-(2,4-difluorophenyl)acetamide</name>
	<ID>Maybridge_Ro3_Fragment_09_G11</ID>
	<SRC name="Maybridge_RO3_Core_Library" ID="BTB03441R3"></SRC>
	<InChI>InChI=1S/C8H7F2NO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)</InChI>
	<comp_db_link>
		<db_link DBname="CAS Registry" Accession_code="399-36-0"></db_link>
	</comp_db_link>
	<mol_file_path>./alatis_output_input_3d.mol</mol_file_path>
	<experimental_spectrum>
		<type>Bruker</type>
		<root_folder>./1H/</root_folder>
	</experimental_spectrum>
	<field_strength>600.01</field_strength>
	<field_strength_applied_flag>1</field_strength_applied_flag>
	<num_simulation_points>32768</num_simulation_points>
	<num_simulation_points_applied_flag>1</num_simulation_points_applied_flag>
	<path_2D_image>Maybridge_Ro3_Fragment_09_G11_.jpg</path_2D_image>
	<num_split_matrices>0</num_split_matrices>
	<roi_rmsd>0.04675</roi_rmsd>
	<notes>
		<status>Done</status>
		<note>18?16?17</note>
	</notes>
	<coupling_matrix>
		<label>merged</label>
		<index>1</index>
		<lw>1</lw>
		<peak_shape_coefficients>
			<lorentzian>0.601</lorentzian>
			<gaussian>0.399</gaussian>
		</peak_shape_coefficients>
		<water_region>
			<min_ppm>4.6</min_ppm>
			<max_ppm>5</max_ppm>
			<remove_flag>1</remove_flag>
		</water_region>
		<DSS_region>
			<min_ppm>-.1</min_ppm>
			<max_ppm>.1</max_ppm>
			<remove_flag>1</remove_flag>
		</DSS_region>
		<additional_coupling_constants>
			<acc spin_index="4" coupling="10.657" spin_group_index="1" coupling_group_index="1"></acc>
			<acc spin_index="4" coupling="2.954" spin_group_index="1" coupling_group_index="2"></acc>
			<acc spin_index="5" coupling="10.893" spin_group_index="2" coupling_group_index="3"></acc>
			<acc spin_index="6" coupling="8.383" spin_group_index="3" coupling_group_index="4"></acc>
			<acc spin_index="6" coupling="15.471" spin_group_index="3" coupling_group_index="5"></acc>
		</additional_coupling_constants>
		<spin_names>
			<spin index="1" name="13"></spin>
			<spin index="2" name="14"></spin>
			<spin index="3" name="15"></spin>
			<spin index="4" name="16"></spin>
			<spin index="5" name="17"></spin>
			<spin index="6" name="18"></spin>
		</spin_names>
		<chemical_shifts_ppm>
			<cs index="1" ppm="2.19204"></cs>
			<cs index="2" ppm="2.19204"></cs>
			<cs index="3" ppm="2.19204"></cs>
			<cs index="4" ppm="7.07720"></cs>
			<cs index="5" ppm="7.00900"></cs>
			<cs index="6" ppm="7.49650"></cs>
		</chemical_shifts_ppm>
		<couplings_Hz>
			<coupling from_index="1" to_index="2" value="-14.0000000"></coupling>
			<coupling from_index="1" to_index="3" value="-14.0000000"></coupling>
			<coupling from_index="2" to_index="3" value="-14.0000000"></coupling>
			<coupling from_index="4" to_index="5" value="7.8057811"></coupling>
			<coupling from_index="4" to_index="6" value="1.5498050"></coupling>
		</couplings_Hz>
		<peak_list>
		</peak_list>
		<spectrum>
		</spectrum>
	</coupling_matrix>
</spin_simulation>